N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

C46H51N3O6S — CID 3670118

About N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide

N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (PubChem CID 3670118) has the molecular formula C46H51N3O6S and a molecular weight of 774.00 g/mol. Its IUPAC name is N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

Molecular Properties

• Compound Name: N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• PubChem CID: 3670118
• Molecular Formula: C46H51N3O6S
• Molecular Weight: 774.00 g/mol
• Exact Mass: 773.35
• IUPAC Name: N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide
• SMILES: COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1
• InChI: InChI=1S/C46H51N3O6S/c1-53-41-16-10-11-17-43(41)56-31-37-28-42(34-22-20-32(30-50)21-23-34)55-46(54-37)35-26-24-33(25-27-35)38-13-7-6-12-36(38)29-48-44(51)18-4-2-3-5-19-45(52)49-40-15-9-8-14-39(40)47/h6-17,20-27,37,42,46,50H,2-5,18-19,28-31,47H2,1H3,(H,48,51)(H,49,52)
• InChIKey: KIDVKTQAOLZDOH-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.00
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The IUPAC name of N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide (CID 3670118) is N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide.

What is the SMILES notation for N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The canonical SMILES for N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is COc1ccccc1SCC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)CCCCCCC(=O)Nc3ccccc3N)cc2)O1.

What is the InChIKey of N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

The InChIKey is KIDVKTQAOLZDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N3O6S/c1-53-41-16-10-11-17-43(41)56-31-37-28-42(34-22-20-32(30-50)21-23-34)55-46(54-37)35-26-24-33(25-27-35)38-13-7-6-12-36(38)29-48-44(51)18-4-2-3-5-19-45(52)49-40-15-9-8-14-39(40)47/h6-17,20-27,37,42,46,50H,2-5,18-19,28-31,47H2,1H3,(H,48,51)(H,49,52).

What are the key properties of N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide?

N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide has a molecular weight of 774.00 g/mol, XLogP of 9.37, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-aminophenyl)-N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]octanediamide is sourced from PubChem (CID 3670118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).